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All results from a given calculation for CH3Li (methyl lithium)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-47.231714
Energy at 298.15K-47.234124
HF Energy-47.033772
Nuclear repulsion energy16.144738
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2984 2875        
2 A1 1146 1104        
3 A1 614 591        
4 E 3057 2945        
4 E 3057 2944        
5 E 1437 1384        
5 E 1437 1384        
6 E 464 447        
6 E 464 447        

Unscaled Zero Point Vibrational Energy (zpe) 7330.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7060.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/TZVP
ABC
5.43214 0.73960 0.73960

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.606
C2 0.000 0.000 0.393
H3 0.000 1.013 0.820
H4 -0.877 -0.507 0.820
H5 0.877 -0.507 0.820

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.99972.62932.62932.6293
C21.99971.09921.09921.0992
H32.62931.09921.75481.7548
H42.62931.09921.75481.7548
H52.62931.09921.75481.7548

picture of methyl lithium state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 C2 H3 112.831 Li1 C2 H4 112.831
Li1 C2 H5 112.831 H3 C2 H4 105.913
H3 C2 H5 105.913 H4 C2 H5 105.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability